13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

C27H26NO3PS — CID 11431466

About 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide

13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (PubChem CID 11431466) has the molecular formula C27H26NO3PS and a molecular weight of 475.55 g/mol. Its IUPAC name is 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

Molecular Properties

• Compound Name: 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• PubChem CID: 11431466
• Molecular Formula: C27H26NO3PS
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.14
• IUPAC Name: 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
• SMILES: CC1(C)NC(P2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C(C)(C)S1
• InChI: InChI=1S/C27H26NO3PS/c1-26(2)25(28-27(3,4)33-26)32(29)30-21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)31-32/h5-16,25,28H,1-4H3
• InChIKey: BXXBLNJLDBDXET-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The IUPAC name of 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide (CID 11431466) is 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide.

What is the SMILES notation for 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The canonical SMILES for 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is CC1(C)NC(P2(=O)Oc3ccc4ccccc4c3-c3c(ccc4ccccc34)O2)C(C)(C)S1.

What is the InChIKey of 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

The InChIKey is BXXBLNJLDBDXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26NO3PS/c1-26(2)25(28-27(3,4)33-26)32(29)30-21-15-13-17-9-5-7-11-19(17)23(21)24-20-12-8-6-10-18(20)14-16-22(24)31-32/h5-16,25,28H,1-4H3.

What are the key properties of 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide?

13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide has a molecular weight of 475.55 g/mol, XLogP of 7.80, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,2,5,5-tetramethyl-1,3-thiazolidin-4-yl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide is sourced from PubChem (CID 11431466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).